Results 161 to 170 of about 7,719 (288)

A Large Scale Multi‐Modal Workflow for Battery Characterization: From Concept to Implementation

open access: yesAdvanced Energy Materials, EarlyView.
Isolated characterization techniques produce independent datasets and single‐property insights. However, progressively more holistic interpretations of battery‐material behavior is needed in the future. Here we demonstrate a coordinated multimodal workflow enabling the correlation of heterogeneous datasets and the construction of multidimensional ...
François Cadiou   +34 more
wiley   +1 more source

Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation

open access: yesAdvanced Intelligent Discovery, EarlyView.
We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley   +1 more source

Deep Learning‐Assisted Design of Mechanical Metamaterials

open access: yesAdvanced Intelligent Discovery, EarlyView.
This review examines the role of data‐driven deep learning methodologies in advancing mechanical metamaterial design, focusing on the specific methodologies, applications, challenges, and outlooks of this field. Mechanical metamaterials (MMs), characterized by their extraordinary mechanical behaviors derived from architected microstructures, have ...
Zisheng Zong   +5 more
wiley   +1 more source

The Interoperability Challenge in DFT Workflows Across Implementations

open access: yesAdvanced Intelligent Discovery, EarlyView.
Interoperability and cross‐validation remain major challenges in the computational materials science. In this work, we introduce a common input/output standard that enables internal translation across multiple workflow managers—AiiDA, PerQueue, Pipeline Pilot, and SimStack—while producing results in a unified schema.
Simon K. Steensen   +13 more
wiley   +1 more source

An Autonomous Large Language Model‐Agent Framework for Transparent and Local Time Series Forecasting

open access: yesAdvanced Intelligent Discovery, EarlyView.
Architecture of the proposed large language model (LLM)‐based agent framework for autonomous time series forecasting in thermal power generation systems. The framework operates through a vertical pipeline initiated by natural language queries from users, which are processed by the LLM Agent Core powered by Llama.cpp and a ReAct loop with persistent ...
William Gouvêa Buratto   +5 more
wiley   +1 more source

When Biology Meets Medicine: A Perspective on Foundation Models

open access: yesAdvanced Intelligent Discovery, EarlyView.
Artificial intelligence, and foundation models in particular, are transforming life sciences and medicine. This perspective reviews biological and medical foundation models across scales, highlighting key challenges in data availability, model evaluation, and architectural design.
Kunying Niu   +3 more
wiley   +1 more source

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